Related papers: Adiabatic motion and statistical mechanics via mas…
In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics…
A new algorithm for efficient and fully time-reversible integration of first-principles molecular dynamics based on orbital-free density functional theory (OFDFT) is presented. The algorithm adapts to this nontrivial case the recently…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
A method is proposed to drive an ultrafast non-adiabatic dynamics of an ultracold gas trapped in a box potential. The resulting state is free from spurious excitations associated with the breakdown of adiabaticity, and preserves the quantum…
In this work we study the dynamic behaviour of compound shells of revolution partially filled with an ideal incompressible fluid based on boundary-value problems. New analytical mathematical model with corresponding discrete scheme for the…
In this thesis, it is presented a set of results in adiabatic dynamics (closed and open system) and transitionless quantum driving that promote some advances in our understanding on quantum control and Hamiltonian inverse engineering. In…
In this paper the exact analytical solution of the motion of a rigid body with arbitrary mass distribution is derived in the absence of forces or torques. The resulting expressions are cast into a form where the dependence of the motion on…
Motivated by applications of statistical mechanics in which the system of interest is spatially unconfined, we present an exact solution to the maximum entropy problem for assigning a stationary probability distribution on the phase space…
We introduce a modified molecular dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to…
The statistical distribution for the case of an adiabatically isolated body was obtained in the framework of covariant quantum theory and Wick's rotation in the complex time plane. The covariant formulation of the mechanics of an isolated…
We consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom…
The fate of the molecular geometric phase in an exact dynamical framework is investigated with the help of the exact factorization of the wavefunction and a recently proposed quantum hydrodynamical description of its dynamics. An…
A Monte Carlo method for dynamics simulation of all-atom protein models is introduced, to reach long times not accessible to conventional molecular dynamics. The considered degrees of freedom are the dihedrals at C$_\alpha$-atoms. Two Monte…
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field…
Propulsion of otherwise passive objects is achieved by mechanisms of active driving. We concentrate on cases in which the direction of active drive is subject to spontaneous symmetry breaking. In our case, this direction will be maintained,…
We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a…
We investigate the adiabatic elimination of fast variables in relativistic stochastic mechanics, which is analyzed by using the equation of motion and the distribution function, with relativistic corrections explicitly derived. A new…
The methods of statistical mechanics are applied to two-dimensional foams under macroscopic agitation. A new variable -- the total cell curvature -- is introduced, which plays the role of energy in conventional statistical thermodynamics.…
We introduce a dynamical system to the problem of finding zeros of the sum of two maximally monotone operators. We investigate the existence, uniqueness and extendability of solutions to this dynamical system in a Hilbert space. We prove…
The evolution of a system induced by counter-diabatic driving mimics the adiabatic dynamics without the requirement of slow driving. Engineering it involves diagonalizing the instantaneous Hamiltonian of the system and results in the need…